chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol

C35H50ClNO2Ru- — CID 162436237

About chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol

chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol (PubChem CID 162436237) has the molecular formula C35H50ClNO2Ru- and a molecular weight of 653.31 g/mol. Its IUPAC name is chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol.

Molecular Properties

• Compound Name: chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol
• PubChem CID: 162436237
• Molecular Formula: C35H50ClNO2Ru-
• Molecular Weight: 653.31 g/mol
• Exact Mass: 653.26
• IUPAC Name: chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol
• SMILES: C=C/C(=C\C=C/C)C1(C)[CH-]N(c2c(CC)cccc2CC)C(C)(C)C1.CC(C)Oc1ccccc1/C=[Ru]\Cl.CO
• InChI: InChI=1S/C24H34N.C10H12O.CH4O.ClH.Ru/c1-8-12-16-21(11-4)24(7)17-23(5,6)25(18-24)22-19(9-2)14-13-15-20(22)10-3;1-8(2)11-10-7-5-4-6-9(10)3;1-2;;/h8,11-16,18H,4,9-10,17H2,1-3,5-7H3;3-8H,1-2H3;2H,1H3;1H;/q-1;;;;+1/p-1/b12-8-,21-16+
• InChIKey: OASYHXWSXRVIEK-FVISTCROSA-M
• XLogP: 9.13
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.31
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol?

The IUPAC name of chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol (CID 162436237) is chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol.

What is the SMILES notation for chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol?

The canonical SMILES for chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol is C=C/C(=C\C=C/C)C1(C)[CH-]N(c2c(CC)cccc2CC)C(C)(C)C1.CC(C)Oc1ccccc1/C=[Ru]\Cl.CO.

What is the InChIKey of chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol?

The InChIKey is OASYHXWSXRVIEK-FVISTCROSA-M. The full InChI is InChI=1S/C24H34N.C10H12O.CH4O.ClH.Ru/c1-8-12-16-21(11-4)24(7)17-23(5,6)25(18-24)22-19(9-2)14-13-15-20(22)10-3;1-8(2)11-10-7-5-4-6-9(10)3;1-2;;/h8,11-16,18H,4,9-10,17H2,1-3,5-7H3;3-8H,1-2H3;2H,1H3;1H;/q-1;;;;+1/p-1/b12-8-,21-16+;;;;.

What are the key properties of chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol?

chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol has a molecular weight of 653.31 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-(2,6-diethylphenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2,4-trimethylpyrrolidin-5-ide;methanol is sourced from PubChem (CID 162436237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).